1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone

C13H13BrN6O — CID 154769409

IUPAC1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone
SMILESCCCc1nnn(CC(=O)c2c[nH]c3ncc(Br)cc23)n1
InChIInChI=1S/C13H13BrN6O/c1-2-3-12-17-19-20(18-12)7-11(21)10-6-16-13-9(10)4-8(14)5-15-13/h4-6H,2-3,7H2,1H3,(H,15,16)
InChIKeyWGRNKQXJUODZPM-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.15
Rot. Bonds5

About 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone (PubChem CID 154769409) has the molecular formula C13H13BrN6O and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone
PubChem CID154769409
Molecular FormulaC13H13BrN6O
Molecular Weight349.19 g/mol
Exact Mass348.03
IUPAC Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone
SMILESCCCc1nnn(CC(=O)c2c[nH]c3ncc(Br)cc23)n1
InChIInChI=1S/C13H13BrN6O/c1-2-3-12-17-19-20(18-12)7-11(21)10-6-16-13-9(10)4-8(14)5-15-13/h4-6H,2-3,7H2,1H3,(H,15,16)
InChIKeyWGRNKQXJUODZPM-UHFFFAOYSA-N
XLogP2.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone (CID 154769409) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone is CCCc1nnn(CC(=O)c2c[nH]c3ncc(Br)cc23)n1.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone?
The InChIKey is WGRNKQXJUODZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O/c1-2-3-12-17-19-20(18-12)7-11(21)10-6-16-13-9(10)4-8(14)5-15-13/h4-6H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone?
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone has a molecular weight of 349.19 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(5-propyltetrazol-2-yl)ethanone is sourced from PubChem (CID 154769409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).